2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C28H31FN4O4S — CID 146195690

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195690) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 146195690
• Molecular Formula: C28H31FN4O4S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.21
• IUPAC Name: 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
• SMILES: COc1cc(COc2c(C)cc(-c3ccc(Cn4cnn(C/C(=C/F)CN)c4=O)s3)cc2C)cc(OC)c1
• InChI: InChI=1S/C28H31FN4O4S/c1-18-7-22(8-19(2)27(18)37-16-20-9-23(35-3)11-24(10-20)36-4)26-6-5-25(38-26)15-32-17-31-33(28(32)34)14-21(12-29)13-30/h5-12,17H,13-16,30H2,1-4H3/b21-12+
• InChIKey: ICZVWCNGZCMZMA-CIAFOILYSA-N
• XLogP: 4.85
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195690) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is COc1cc(COc2c(C)cc(-c3ccc(Cn4cnn(C/C(=C/F)CN)c4=O)s3)cc2C)cc(OC)c1.

What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The InChIKey is ICZVWCNGZCMZMA-CIAFOILYSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-18-7-22(8-19(2)27(18)37-16-20-9-23(35-3)11-24(10-20)36-4)26-6-5-25(38-26)15-32-17-31-33(28(32)34)14-21(12-29)13-30/h5-12,17H,13-16,30H2,1-4H3/b21-12+.

What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 538.65 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).